3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid

C45H82NO10P — CID 165229103

About 3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid

3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid (PubChem CID 165229103) has the molecular formula C45H82NO10P and a molecular weight of 828.12 g/mol. Its IUPAC name is 3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid
• PubChem CID: 165229103
• Molecular Formula: C45H82NO10P
• Molecular Weight: 828.12 g/mol
• Exact Mass: 827.57
• IUPAC Name: 3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C45H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(49)54-38-41(47)39-55-57(52,53)56-40-42(45(50)51)46-43(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,41-42,47H,3-4,6,8-10,12,14-16,18,20-40H2,1-2H3,(H,46,48)(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-
• InChIKey: IKTUJWOQXRDTBH-JTBMWNAQSA-N
• XLogP: 11.61
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.12
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid?

The IUPAC name of 3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid (CID 165229103) is 3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid.

What is the SMILES notation for 3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid?

The canonical SMILES for 3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCCCCCC)C(=O)O.

What is the InChIKey of 3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid?

The InChIKey is IKTUJWOQXRDTBH-JTBMWNAQSA-N. The full InChI is InChI=1S/C45H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(49)54-38-41(47)39-55-57(52,53)56-40-42(45(50)51)46-43(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,41-42,47H,3-4,6,8-10,12,14-16,18,20-40H2,1-2H3,(H,46,48)(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-.

What are the key properties of 3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid?

3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid has a molecular weight of 828.12 g/mol, XLogP of 11.61, 42 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid is sourced from PubChem (CID 165229103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).